data_ME3
# 
_chem_comp.id                                    ME3 
_chem_comp.name                                  RUTHENIUM-PYRIDOCARBAZOLE-3 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H18 N3 O6 Ru" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-08-18 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   Y 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        569.508 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ME3 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        2BZJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
ME3 O5   O5   O  0 1 N N N -21.632 -34.244 -6.512 ? ? ? O5   ME3 1  
ME3 C24  C24  C  0 1 N N N -22.673 -34.587 -5.938 ? ? ? C24  ME3 2  
ME3 O4   O4   O  0 1 N N N -23.306 -35.741 -6.250 ? ? ? O4   ME3 3  
ME3 C25  C25  C  0 1 N N N -22.424 -36.694 -6.841 ? ? ? C25  ME3 4  
ME3 C26  C26  C  0 1 N N N -23.157 -38.029 -7.041 ? ? ? C26  ME3 5  
ME3 C6   C6   C  0 1 N N N -23.193 -33.734 -4.856 ? ? ? C6   ME3 6  
ME3 C7   C7   C  0 1 N N N -22.387 -32.677 -4.465 ? ? ? C7   ME3 7  
ME3 C8   C8   C  0 1 N N N -23.028 -31.965 -3.435 ? ? ? C8   ME3 8  
ME3 C9   C9   C  0 1 N N N -24.281 -32.592 -3.220 ? ? ? C9   ME3 9  
ME3 C5   C5   C  0 1 N N N -24.405 -33.720 -4.070 ? ? ? C5   ME3 10 
ME3 RU1  RU1  RU 0 0 N N N -22.598 -34.007 -2.749 ? ? ? RU1  ME3 11 
ME3 C4   C4   C  0 1 N N N -20.789 -34.373 -2.766 ? ? ? C4   ME3 12 
ME3 O3   O3   O  0 1 N N N -19.694 -34.522 -2.911 ? ? ? O3   ME3 13 
ME3 N1   N1   N  0 1 Y N N -22.537 -33.649 -0.668 ? ? ? N1   ME3 14 
ME3 C10  C10  C  0 1 Y N N -22.898 -34.729 -0.003 ? ? ? C10  ME3 15 
ME3 C3   C3   C  0 1 Y N N -23.264 -35.920 -0.680 ? ? ? C3   ME3 16 
ME3 N3   N3   N  0 1 Y N N -23.193 -35.915 -2.063 ? ? ? N3   ME3 17 
ME3 C22  C22  C  0 1 Y N N -23.649 -37.033 0.092  ? ? ? C22  ME3 18 
ME3 C23  C23  C  0 1 Y N N -24.004 -38.211 -0.649 ? ? ? C23  ME3 19 
ME3 C1   C1   C  0 1 Y N N -23.935 -38.204 -2.035 ? ? ? C1   ME3 20 
ME3 C2   C2   C  0 1 Y N N -23.533 -37.048 -2.734 ? ? ? C2   ME3 21 
ME3 C21  C21  C  0 1 Y N N -23.653 -36.841 1.535  ? ? ? C21  ME3 22 
ME3 C20  C20  C  0 1 N N N -24.019 -37.781 2.584  ? ? ? C20  ME3 23 
ME3 O2   O2   O  0 1 N N N -24.395 -38.914 2.456  ? ? ? O2   ME3 24 
ME3 N2   N2   N  0 1 N N N -23.879 -37.127 3.808  ? ? ? N2   ME3 25 
ME3 C19  C19  C  0 1 N N N -23.446 -35.816 3.649  ? ? ? C19  ME3 26 
ME3 O1   O1   O  0 1 N N N -23.241 -34.994 4.527  ? ? ? O1   ME3 27 
ME3 C18  C18  C  0 1 Y N N -23.308 -35.648 2.168  ? ? ? C18  ME3 28 
ME3 C17  C17  C  0 1 Y N N -22.901 -34.544 1.407  ? ? ? C17  ME3 29 
ME3 C16  C16  C  0 1 Y N N -22.479 -33.208 1.567  ? ? ? C16  ME3 30 
ME3 C11  C11  C  0 1 Y N N -22.252 -32.687 0.255  ? ? ? C11  ME3 31 
ME3 C12  C12  C  0 1 Y N N -21.835 -31.378 0.061  ? ? ? C12  ME3 32 
ME3 C13  C13  C  0 1 Y N N -21.608 -30.599 1.195  ? ? ? C13  ME3 33 
ME3 C14  C14  C  0 1 Y N N -21.831 -31.123 2.481  ? ? ? C14  ME3 34 
ME3 O6   O6   O  0 1 N N N -21.617 -30.336 3.578  ? ? ? O6   ME3 35 
ME3 C15  C15  C  0 1 Y N N -22.262 -32.412 2.676  ? ? ? C15  ME3 36 
ME3 H251 1H25 H  0 0 N N N -22.081 -36.317 -7.816 ? ? ? H251 ME3 37 
ME3 H252 2H25 H  0 0 N N N -21.561 -36.850 -6.177 ? ? ? H252 ME3 38 
ME3 H261 1H26 H  0 0 N N N -23.332 -38.194 -8.114 ? ? ? H261 ME3 39 
ME3 H262 2H26 H  0 0 N N N -22.543 -38.848 -6.639 ? ? ? H262 ME3 40 
ME3 H263 3H26 H  0 0 N N N -24.121 -38.000 -6.512 ? ? ? H263 ME3 41 
ME3 H7   H7   H  0 1 N N N -21.726 -32.172 -5.185 ? ? ? H7   ME3 42 
ME3 H8C1 1H8C H  0 0 N N N -22.894 -30.884 -3.281 ? ? ? H8C1 ME3 43 
ME3 H9C1 1H9C H  0 0 N N N -25.171 -32.026 -2.908 ? ? ? H9C1 ME3 44 
ME3 H5C1 1H5C H  0 0 N N N -25.376 -34.090 -4.430 ? ? ? H5C1 ME3 45 
ME3 H4C1 1H4C H  0 0 N N N -20.808 -34.882 -1.814 ? ? ? H4C1 ME3 46 
ME3 H23  H23  H  0 1 N N N -24.324 -39.101 -0.128 ? ? ? H23  ME3 47 
ME3 HA   HA   H  0 1 N N N -24.193 -39.097 -2.586 ? ? ? HA   ME3 48 
ME3 H2   H2   H  0 1 N N N -23.495 -37.062 -3.813 ? ? ? H2   ME3 49 
ME3 HB   HB   H  0 1 N N N -24.068 -37.551 4.694  ? ? ? HB   ME3 50 
ME3 H12  H12  H  0 1 N N N -21.692 -30.977 -0.932 ? ? ? H12  ME3 51 
ME3 H13  H13  H  0 1 N N N -21.258 -29.583 1.085  ? ? ? H13  ME3 52 
ME3 H6   H6   H  0 1 N N N -21.567 -30.881 4.354  ? ? ? H6   ME3 53 
ME3 H15  H15  H  0 1 N N N -22.428 -32.795 3.672  ? ? ? H15  ME3 54 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
ME3 O5  C24  DOUB N N 1  
ME3 C24 O4   SING N N 2  
ME3 C24 C6   SING N N 3  
ME3 O4  C25  SING N N 4  
ME3 C25 C26  SING N N 5  
ME3 C25 H251 SING N N 6  
ME3 C25 H252 SING N N 7  
ME3 C26 H261 SING N N 8  
ME3 C26 H262 SING N N 9  
ME3 C26 H263 SING N N 10 
ME3 C6  C7   SING N N 11 
ME3 C6  C5   SING N N 12 
ME3 C6  RU1  SING N N 13 
ME3 C7  C8   SING N N 14 
ME3 C7  RU1  SING N N 15 
ME3 C7  H7   SING N N 16 
ME3 C8  C9   SING N N 17 
ME3 C8  RU1  SING N N 18 
ME3 C8  H8C1 SING N N 19 
ME3 C9  C5   SING N N 20 
ME3 C9  RU1  SING N N 21 
ME3 C9  H9C1 SING N N 22 
ME3 C5  RU1  SING N N 23 
ME3 C5  H5C1 SING N N 24 
ME3 RU1 C4   SING N N 25 
ME3 RU1 N1   SING N N 26 
ME3 RU1 N3   SING N N 27 
ME3 C4  O3   TRIP N N 28 
ME3 C4  H4C1 SING N N 29 
ME3 N1  C10  SING Y N 30 
ME3 N1  C11  SING Y N 31 
ME3 C10 C3   SING Y N 32 
ME3 C10 C17  DOUB Y N 33 
ME3 C3  N3   SING Y N 34 
ME3 C3  C22  DOUB Y N 35 
ME3 N3  C2   DOUB Y N 36 
ME3 C22 C23  SING Y N 37 
ME3 C22 C21  SING Y N 38 
ME3 C23 C1   DOUB Y N 39 
ME3 C23 H23  SING N N 40 
ME3 C1  C2   SING Y N 41 
ME3 C1  HA   SING N N 42 
ME3 C2  H2   SING N N 43 
ME3 C21 C20  SING N N 44 
ME3 C21 C18  DOUB Y N 45 
ME3 C20 O2   DOUB N N 46 
ME3 C20 N2   SING N N 47 
ME3 N2  C19  SING N N 48 
ME3 N2  HB   SING N N 49 
ME3 C19 O1   DOUB N N 50 
ME3 C19 C18  SING N N 51 
ME3 C18 C17  SING Y N 52 
ME3 C17 C16  SING Y N 53 
ME3 C16 C11  SING Y N 54 
ME3 C16 C15  DOUB Y N 55 
ME3 C11 C12  DOUB Y N 56 
ME3 C12 C13  SING Y N 57 
ME3 C12 H12  SING N N 58 
ME3 C13 C14  DOUB Y N 59 
ME3 C13 H13  SING N N 60 
ME3 C14 O6   SING N N 61 
ME3 C14 C15  SING Y N 62 
ME3 O6  H6   SING N N 63 
ME3 C15 H15  SING N N 64 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
ME3 InChI            InChI                1.02b 
;InChI=1/C17H9N3O3.C8H9O2.CHO.Ru/c21-7-3-4-10-9(6-7)11-13-12(16(22)20-17(13)23)8-2-1-5-18-14(8)15(11)19-10;1-2-10-8(9)7-5-3-4-6-7;1-2;/h1-6H,(H3,18,19,20,21,22,23);3-6H,2H2,1H3;1H;/q;;;+1/p-1/fC17H8N3O3.C8H9O2.CHO.Ru/h20-21H;;;/q-1;;;m/rC26H18N3O6Ru/c1-2-35-25(34)26-21-19-20-22(26)36(19,20,21,26,9-30)28-7-3-4-11-15-16(24(33)27-23(15)32)14-12-8-10(31)5-6-13(12)29(36)18(14)17(11)28/h3-9,19-22,31H,2H2,1H3,(H,27,32,33)/t19-,20+,21-,22+,26-/f/h27H
;
ME3 InChIKey         InChI                1.02b PFOCZSJQLYFAHF-JCKSYMMJDG 
ME3 SMILES_CANONICAL CACTVS               3.341 CCOC(=O)[C]12|[Ru]|3|4|56(|C#[O])(|[CH]([CH]|3[CH]1|4)[CH]2|5)|n7cccc8c7c9n6c%10ccc(O)cc%10c9c%11C(=O)NC(=O)c8%11 
ME3 SMILES           CACTVS               3.341 CCOC(=O)[C]12|[Ru]|3|4|56(|C#[O])(|[CH]([CH]|3[CH]1|4)[CH]2|5)|n7cccc8c7c9n6c%10ccc(O)cc%10c9c%11C(=O)NC(=O)c8%11 
ME3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOC(=O)C12[C@@H]3[Ru]1456([C@@H]3[C@H]4[C@H]52)(n7c8ccc(cc8c9c7c1c(c2c9C(=O)NC2=O)C=CC=[N]61)O)[CH]#O 
ME3 SMILES           "OpenEye OEToolkits" 1.5.0 CCOC(=O)C12C3[Ru]1456(C3C4C52)(n7c8ccc(cc8c9c7c1c(c2c9C(=O)NC2=O)C=CC=[N]61)O)[CH]#O 
# 
